C. Hattig et al., STATIC AND FREQUENCY-DEPENDENT POLARIZABILITIES OF EXCITED SINGLET-STATES USING COUPLED-CLUSTER RESPONSE THEORY, The Journal of chemical physics, 109(21), 1998, pp. 9237-9243
We report an implementation of the linear response function for single
t excited states for the coupled cluster models CCS, CC2 and CCSD. The
implementation is based on the derivation of excited state response f
unctions as derivatives of excited state quasienergy Lagrangians. Secu
lar divergencies are explicitly eliminated and response equations and
response functions therefore are numerical stable in the static limit.
Calculations are performed for the polarizabilities of pyrimidine and
s-tetrazine in their lowest singlet excited states. We find that the
results for the excited state polarizabilities are sensitive to the ac
curacy of the excitation energies and that a qualitative correct descr
iption of the dispersion is first obtained at a correlated level. (C)
1998 American Institute of Physics. [S0021-9606(98)31244-1].